# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2012517'
loop_
_audit_author_name
_audit_author_address
'Shi qiang'
;Dalian university of technology
China
;
_audit_update_record             
;
2020-06-27 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40.50 H31 Br Cl N2 O2'
_chemical_formula_weight         693.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.6491(7)
_cell_length_b                   10.9218(7)
_cell_length_c                   16.5496(11)
_cell_angle_alpha                76.8917(14)
_cell_angle_beta                 72.6390(14)
_cell_angle_gamma                64.8651(14)
_cell_volume                     1652.01(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2.9097
_cell_measurement_theta_max      25.8192

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.6510
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.364
_shelx_estimated_absorpt_T_min   0.654
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38987
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.773
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11569
_reflns_number_gt                8897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+0.1826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3664 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(4)
_chemical_absolute_configuration s
_refine_ls_number_reflns         11569
_refine_ls_number_parameters     838
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54279(8) 0.68989(7) 0.32065(5) 0.0704(3) Uani 1 1 d . . . . .
Br2 Br 1.07038(11) 1.18350(10) 0.27323(5) 0.0959(4) Uani 1 1 d . . . . .
N3 N 0.8076(5) 0.8866(4) 0.6229(3) 0.0278(11) Uani 1 1 d . . . . .
N1 N 0.8329(5) 0.9535(5) -0.0270(3) 0.0297(11) Uani 1 1 d . . . . .
C4 C 0.5557(6) 0.5566(5) 0.5478(3) 0.0267(12) Uani 1 1 d . . . . .
C5 C 0.6739(8) 0.7725(7) 0.2585(4) 0.0438(17) Uani 1 1 d . . . . .
O4 O 0.9542(4) 0.6648(4) 0.5989(3) 0.0360(10) Uani 1 1 d . . . . .
C7 C 0.5988(6) 0.6913(6) 0.6841(4) 0.0288(13) Uani 1 1 d . . . . .
H7A H 0.5855 0.7721 0.7038 0.035 Uiso 1 1 calc R U . . .
C8 C 1.0494(6) 1.1552(6) -0.0931(4) 0.0321(13) Uani 1 1 d . . . . .
H8A H 0.9649 1.1671 -0.1078 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9846(9) 1.0571(9) 0.3310(4) 0.055(2) Uani 1 1 d . . . . .
C10 C 1.1394(6) 1.2182(6) -0.1558(4) 0.0320(13) Uani 1 1 d . . . . .
O3 O 0.9356(4) 0.4532(4) 0.5469(3) 0.0499(12) Uani 1 1 d . . . . .
H3A H 0.9232 0.5261 0.5629 0.075 Uiso 1 1 calc R U . . .
O1 O 1.3015(4) 0.8158(4) -0.0015(3) 0.0462(11) Uani 1 1 d . . . . .
H1A H 1.2205 0.8301 -0.0073 0.069 Uiso 1 1 calc R U . . .
N4 N 0.6772(5) 0.9821(4) 0.6065(3) 0.0276(11) Uani 1 1 d . . . . .
H4A H 0.6354 1.0661 0.6199 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7845(6) 0.8779(6) -0.0624(4) 0.0308(13) Uani 1 1 d . . . . .
O2 O 1.0675(4) 0.8100(4) -0.0298(3) 0.0389(10) Uani 1 1 d . . . . .
C16 C 0.6803(6) 0.5636(5) 0.5591(3) 0.0272(12) Uani 1 1 d . . . . .
C17 C 1.1950(6) 1.0554(6) 0.0163(3) 0.0272(12) Uani 1 1 d . . . . .
C18 C 0.7292(6) 0.7828(5) 0.5527(4) 0.0256(12) Uani 1 1 d . . . . .
C19 C 1.2978(6) 0.9285(6) 0.0231(4) 0.0341(14) Uani 1 1 d . . . . .
C20 C 0.8462(6) 0.7666(6) 0.5933(4) 0.0272(12) Uani 1 1 d . . . . .
C21 C 0.9630(6) 0.9141(6) -0.0121(4) 0.0278(13) Uani 1 1 d . . . . .
C22 C 0.3185(7) 0.5412(7) 0.5136(4) 0.0415(16) Uani 1 1 d . . . . .
H22A H 0.2384 0.5382 0.5012 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7370(6) 1.2606(6) 0.0609(4) 0.0302(13) Uani 1 1 d . . . . .
C24 C 0.8840(6) 0.9260(6) 0.6617(3) 0.0273(12) Uani 1 1 d . . . . .
C25 C 0.9558(5) 1.0244(5) 0.0344(3) 0.0257(12) Uani 1 1 d . . . . .
N2 N 0.7406(5) 1.0833(5) -0.0034(3) 0.0303(11) Uani 1 1 d . . . . .
H2A H 0.6532 1.1280 -0.0108 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5444(6) 0.5948(6) 0.7476(4) 0.0282(13) Uani 1 1 d . . . . .
C28 C 1.3274(6) 1.1395(6) 0.0743(3) 0.0318(13) Uani 1 1 d . . . . .
C29 C 1.1101(7) 1.3015(6) 0.0337(4) 0.0360(14) Uani 1 1 d . . . . .
H29A H 1.0310 1.3237 0.0100 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6290(5) 0.9274(5) 0.5688(3) 0.0252(12) Uani 1 1 d . . . . .
C31 C 0.4427(6) 0.9441(6) 0.4994(4) 0.0384(14) Uani 1 1 d . . . . .
H31A H 0.5024 0.8578 0.4800 0.046 Uiso 1 1 calc R U . . .
C32 C 1.2079(6) 1.1654(6) 0.0413(4) 0.0284(13) Uani 1 1 d . . . . .
C33 C 0.8066(6) 1.1255(6) 0.0312(3) 0.0263(12) Uani 1 1 d . . . . .
C34 C 0.6288(7) 0.9112(7) 0.2477(4) 0.0414(15) Uani 1 1 d . . . . .
H34A H 0.5321 0.9666 0.2692 0.050 Uiso 1 1 calc R U . . .
C35 C 1.3387(7) 1.2469(7) 0.0998(4) 0.0429(17) Uani 1 1 d . . . . .
H35A H 1.4180 1.2284 0.1223 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4896(5) 1.0007(5) 0.5459(3) 0.0263(12) Uani 1 1 d . . . . .
C37 C 0.6638(5) 0.6770(5) 0.6030(3) 0.0248(12) Uani 1 1 d . . . . .
C38 C 0.3011(6) 0.6456(7) 0.5576(4) 0.0382(14) Uani 1 1 d . . . . .
H38A H 0.2085 0.7120 0.5758 0.046 Uiso 1 1 calc R U . . .
C39 C 0.8109(6) 0.4631(6) 0.5332(4) 0.0361(14) Uani 1 1 d . . . . .
C40 C 0.4497(7) 0.4453(6) 0.4890(4) 0.0381(15) Uani 1 1 d . . . . .
H40A H 0.4605 0.3732 0.4611 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7080(7) 0.3525(6) 0.4785(4) 0.0430(16) Uani 1 1 d . . . . .
H41A H 0.7190 0.2793 0.4516 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6433(7) 0.8691(7) -0.1463(4) 0.0424(16) Uani 1 1 d . . . . .
H42A H 0.5768 0.9141 -0.1815 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3636(8) 0.5562(7) 0.8662(4) 0.0469(17) Uani 1 1 d . . . . .
H43A H 0.2747 0.5913 0.9055 0.056 Uiso 1 1 calc R U . . .
C44 C 0.9733(6) 0.9567(6) 0.1247(4) 0.0315(13) Uani 1 1 d . . . . .
H44A H 1.0707 0.8857 0.1207 0.038 Uiso 1 1 calc R U . . .
H44B H 0.9638 1.0260 0.1581 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4020(6) 1.1282(6) 0.5718(4) 0.0408(15) Uani 1 1 d . . . . .
H45A H 0.4336 1.1694 0.6023 0.049 Uiso 1 1 calc R U . . .
C46 C 0.6237(7) 0.4561(6) 0.7521(4) 0.0400(15) Uani 1 1 d . . . . .
H46A H 0.7137 0.4210 0.7138 0.048 Uiso 1 1 calc R U . . .
C47 C 1.1276(7) 1.4005(7) 0.0599(4) 0.0479(17) Uani 1 1 d . . . . .
H47A H 1.0589 1.4910 0.0549 0.057 Uiso 1 1 calc R U . . .
C48 C 0.7266(6) 0.9690(6) 0.2048(4) 0.0360(14) Uani 1 1 d . . . . .
H48A H 0.6957 1.0654 0.1975 0.043 Uiso 1 1 calc R U . . .
C50 C 0.9751(6) 0.8277(7) 0.7115(4) 0.0401(15) Uani 1 1 d . . . . .
H50A H 0.9841 0.7355 0.7208 0.048 Uiso 1 1 calc R U . . .
C51 C 1.2424(8) 1.3754(8) 0.0939(4) 0.0482(18) Uani 1 1 d . . . . .
H51A H 1.2522 1.4465 0.1123 0.058 Uiso 1 1 calc R U . . .
C52 C 1.4167(6) 0.9030(6) 0.0556(4) 0.0381(14) Uani 1 1 d . . . . .
H52A H 1.4871 0.8134 0.0600 0.046 Uiso 1 1 calc R U . . .
C53 C 1.0680(5) 1.0834(6) -0.0181(4) 0.0281(12) Uani 1 1 d . . . . .
C54 C 1.4302(6) 1.0046(7) 0.0802(4) 0.0407(15) Uani 1 1 d . . . . .
H54A H 1.5103 0.9858 0.1021 0.049 Uiso 1 1 calc R U . . .
C55 C 0.8696(7) 1.0598(7) 0.6499(5) 0.0460(16) Uani 1 1 d . . . . .
H55A H 0.8068 1.1261 0.6166 0.055 Uiso 1 1 calc R U . . .
C56 C 0.5709(6) 0.4502(6) 0.5041(4) 0.0315(13) Uani 1 1 d . . . . .
C57 C 1.2888(7) 1.1615(7) -0.1726(4) 0.0398(15) Uani 1 1 d . . . . .
H57A H 1.3357 1.0764 -0.1428 0.048 Uiso 1 1 calc R U . . .
C58 C 0.6931(7) 0.7277(7) -0.1274(5) 0.0482(17) Uani 1 1 d . . . . .
H58A H 0.6620 0.6760 -0.1503 0.058 Uiso 1 1 calc R U . . .
C59 C 0.7866(7) 1.2949(6) 0.1184(4) 0.0390(14) Uani 1 1 d . . . . .
H59A H 0.8693 1.2307 0.1372 0.047 Uiso 1 1 calc R U . . .
C60 C 1.0510(7) 0.8684(9) 0.7466(5) 0.0556(19) Uani 1 1 d . . . . .
H60A H 1.1135 0.8031 0.7804 0.067 Uiso 1 1 calc R U . . .
C61 C 1.3675(8) 1.2265(7) -0.2310(4) 0.0491(17) Uani 1 1 d . . . . .
H61A H 1.4685 1.1857 -0.2411 0.059 Uiso 1 1 calc R U . . .
C62 C 0.7177(8) 1.4203(7) 0.1481(4) 0.0483(17) Uani 1 1 d . . . . .
H62A H 0.7509 1.4419 0.1882 0.058 Uiso 1 1 calc R U . . .
C63 C 0.6906(6) 0.9446(6) -0.1138(4) 0.0346(14) Uani 1 1 d . . . . .
H63A H 0.6581 1.0407 -0.1273 0.041 Uiso 1 1 calc R U . . .
C64 C 1.0701(9) 0.9279(10) 0.3610(5) 0.062(2) Uani 1 1 d . . . . .
H64A H 1.1695 0.9034 0.3532 0.075 Uiso 1 1 calc R U . . .
C65 C 1.3052(8) 1.3477(7) -0.2750(4) 0.0508(18) Uani 1 1 d . . . . .
H65A H 1.3620 1.3932 -0.3137 0.061 Uiso 1 1 calc R U . . .
C66 C 0.6203(6) 1.3579(6) 0.0327(4) 0.0379(14) Uani 1 1 d . . . . .
H66A H 0.5858 1.3377 -0.0073 0.045 Uiso 1 1 calc R U . . .
C67 C 0.8119(9) 0.6914(7) 0.2284(5) 0.0545(19) Uani 1 1 d . . . . .
H67A H 0.8418 0.5951 0.2373 0.065 Uiso 1 1 calc R U . . .
C68 C 0.8641(6) 0.8691(6) 0.4123(4) 0.0326(14) Uani 1 1 d . . . . .
C70 C 0.4146(6) 0.6525(6) 0.5742(4) 0.0300(13) Uani 1 1 d . . . . .
H70A H 0.3997 0.7236 0.6044 0.036 Uiso 1 1 calc R U . . .
C71 C 1.0071(7) 0.8350(8) 0.4027(4) 0.0478(17) Uani 1 1 d . . . . .
H71A H 1.0639 0.7470 0.4249 0.057 Uiso 1 1 calc R U . . .
C72 C 0.9092(7) 0.7519(6) 0.1842(4) 0.0432(15) Uani 1 1 d . . . . .
H72A H 1.0054 0.6961 0.1620 0.052 Uiso 1 1 calc R U . . .
C73 C 0.4172(7) 0.6434(7) 0.8059(4) 0.0405(15) Uani 1 1 d . . . . .
H73A H 0.3648 0.7389 0.8047 0.049 Uiso 1 1 calc R U . . .
C74 C 1.0774(8) 1.3395(7) -0.2046(4) 0.0472(16) Uani 1 1 d . . . . .
H74A H 0.9768 1.3787 -0.1974 0.057 Uiso 1 1 calc R U . . .
C75 C 0.5707(9) 0.3686(7) 0.8129(4) 0.0536(18) Uani 1 1 d . . . . .
H75A H 0.6249 0.2733 0.8159 0.064 Uiso 1 1 calc R U . . .
C76 C 1.0383(8) 1.0030(9) 0.7337(5) 0.062(2) Uani 1 1 d . . . . .
H76A H 1.0930 1.0290 0.7574 0.075 Uiso 1 1 calc R U . . .
C77 C 0.8327(7) 0.7398(7) -0.0429(5) 0.0468(17) Uani 1 1 d . . . . .
H77A H 0.8978 0.6955 -0.0069 0.056 Uiso 1 1 calc R U . . .
C78 C 0.5525(7) 1.4840(6) 0.0615(5) 0.0520(18) Uani 1 1 d . . . . .
H78A H 0.4724 1.5502 0.0411 0.062 Uiso 1 1 calc R U . . .
C80 C 0.9469(9) 1.0972(8) 0.6867(6) 0.063(2) Uani 1 1 d . . . . .
H80A H 0.9360 1.1897 0.6790 0.076 Uiso 1 1 calc R U . . .
C81 C 0.3104(7) 1.0126(7) 0.4814(5) 0.0503(17) Uani 1 1 d . . . . .
H81A H 0.2776 0.9731 0.4507 0.060 Uiso 1 1 calc R U . . .
C82 C 1.1603(9) 1.4046(7) -0.2637(4) 0.057(2) Uani 1 1 d . . . . .
H82A H 1.1162 1.4881 -0.2960 0.068 Uiso 1 1 calc R U . . .
C83 C 0.8241(7) 0.3584(6) 0.4904(5) 0.0470(17) Uani 1 1 d . . . . .
H83A H 0.9156 0.2922 0.4700 0.056 Uiso 1 1 calc R U . . .
C84 C 0.4410(8) 0.4182(8) 0.8686(4) 0.0501(18) Uani 1 1 d . . . . .
H84A H 0.4046 0.3571 0.9088 0.060 Uiso 1 1 calc R U . . .
C85 C 0.2263(7) 1.1382(7) 0.5081(6) 0.062(2) Uani 1 1 d . . . . .
H85A H 0.1357 1.1865 0.4946 0.075 Uiso 1 1 calc R U . . .
C87 C 0.6002(7) 1.5139(6) 0.1192(5) 0.0503(18) Uani 1 1 d . . . . .
H87A H 0.5518 1.6005 0.1397 0.060 Uiso 1 1 calc R U . . .
C88 C 0.7826(7) 0.9997(7) 0.3814(4) 0.0398(15) Uani 1 1 d . . . . .
H88A H 0.6830 1.0255 0.3894 0.048 Uiso 1 1 calc R U . . .
C92 C 0.8673(6) 0.8924(6) 0.1722(4) 0.0312(13) Uani 1 1 d . . . . .
C94 C 0.7962(6) 0.7685(5) 0.4563(3) 0.0297(12) Uani 1 1 d . . . . .
H94A H 0.8690 0.6751 0.4500 0.036 Uiso 1 1 calc R U . . .
H94B H 0.7211 0.7811 0.4280 0.036 Uiso 1 1 calc R U . . .
C91 C 0.2707(7) 1.1948(7) 0.5537(5) 0.0554(19) Uani 1 1 d . . . . .
H91A H 0.2101 1.2810 0.5730 0.067 Uiso 1 1 calc R U . . .
C93 C 0.8437(8) 1.0936(7) 0.3389(4) 0.0474(17) Uani 1 1 d . . . . .
H93A H 0.7877 1.1813 0.3159 0.057 Uiso 1 1 calc R U . . .
C95 C 0.7871(8) 0.6644(7) -0.0756(5) 0.0544(19) Uani 1 1 d . . . . .
H95A H 0.8212 0.5683 -0.0621 0.065 Uiso 1 1 calc R U . . .
Cl2 Cl 1.4469(3) 0.2806(3) 0.3006(2) 0.1044(9) Uani 1 1 d . . . . .
Cl1 Cl 1.2043(9) 0.5262(7) 0.3000(4) 0.299(5) Uani 1 1 d . . . . .
C96 C 1.259(2) 0.3905(18) 0.3274(11) 0.178(9) Uani 1 1 d . . . . .
H96B H 1.2072 0.3489 0.3085 0.214 Uiso 1 1 calc R U . . .
H96A H 1.2295 0.3822 0.3904 0.214 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C5 1.901(6) . ?
Br2 C9 1.899(7) . ?
N3 C20 1.356(7) . ?
N3 N4 1.399(6) . ?
N3 C24 1.412(7) . ?
N1 C21 1.347(7) . ?
N1 N2 1.402(6) . ?
N1 C14 1.432(7) . ?
C4 C56 1.433(8) . ?
C4 C70 1.423(8) . ?
C4 C16 1.429(8) . ?
C5 C67 1.360(10) . ?
C5 C34 1.367(9) . ?
O4 C20 1.224(6) . ?
C7 C37 1.325(8) . ?
C7 C27 1.484(8) . ?
C8 C53 1.330(8) . ?
C8 C10 1.454(9) . ?
C9 C64 1.388(12) . ?
C9 C93 1.351(11) . ?
C10 C74 1.390(9) . ?
C10 C57 1.403(9) . ?
O3 C39 1.370(7) . ?
O1 C19 1.363(7) . ?
N4 C30 1.278(7) . ?
C14 C63 1.365(8) . ?
C14 C77 1.365(9) . ?
O2 C21 1.225(7) . ?
C16 C39 1.373(8) . ?
C16 C37 1.497(7) . ?
C17 C19 1.359(8) . ?
C17 C32 1.427(8) . ?
C17 C53 1.508(7) . ?
C18 C20 1.515(8) . ?
C18 C30 1.515(7) . ?
C18 C94 1.554(8) . ?
C18 C37 1.553(7) . ?
C19 C52 1.418(8) . ?
C21 C25 1.535(7) . ?
C22 C40 1.351(9) . ?
C22 C38 1.407(9) . ?
C23 C66 1.375(8) . ?
C23 C59 1.399(8) . ?
C23 C33 1.466(8) . ?
C24 C55 1.376(9) . ?
C24 C50 1.401(8) . ?
C25 C33 1.509(8) . ?
C25 C53 1.542(8) . ?
C25 C44 1.538(8) . ?
N2 C33 1.293(7) . ?
C27 C73 1.374(8) . ?
C27 C46 1.384(8) . ?
C28 C32 1.427(8) . ?
C28 C54 1.416(9) . ?
C28 C35 1.393(9) . ?
C29 C47 1.351(9) . ?
C29 C32 1.410(8) . ?
C30 C36 1.475(8) . ?
C31 C81 1.374(9) . ?
C31 C36 1.389(8) . ?
C34 C48 1.379(9) . ?
C35 C51 1.344(10) . ?
C36 C45 1.386(8) . ?
C38 C70 1.352(8) . ?
C39 C83 1.414(8) . ?
C40 C56 1.409(8) . ?
C41 C83 1.338(9) . ?
C41 C56 1.401(9) . ?
C42 C63 1.391(8) . ?
C42 C58 1.396(10) . ?
C43 C84 1.375(10) . ?
C43 C73 1.386(9) . ?
C44 C92 1.510(8) . ?
C45 C91 1.365(9) . ?
C46 C75 1.388(9) . ?
C47 C51 1.394(10) . ?
C48 C92 1.376(9) . ?
C50 C60 1.375(9) . ?
C52 C54 1.339(9) . ?
C55 C80 1.383(10) . ?
C57 C61 1.360(9) . ?
C58 C95 1.367(10) . ?
C59 C62 1.375(9) . ?
C60 C76 1.390(12) . ?
C61 C65 1.353(10) . ?
C62 C87 1.374(10) . ?
C64 C71 1.393(10) . ?
C65 C82 1.367(11) . ?
C66 C78 1.376(9) . ?
C67 C72 1.398(10) . ?
C68 C71 1.373(9) . ?
C68 C88 1.390(9) . ?
C68 C94 1.503(8) . ?
C72 C92 1.387(8) . ?
C74 C82 1.395(10) . ?
C75 C84 1.372(10) . ?
C76 C80 1.359(12) . ?
C77 C95 1.380(9) . ?
C78 C87 1.359(10) . ?
C81 C85 1.369(10) . ?
C85 C91 1.359(11) . ?
C88 C93 1.392(9) . ?
Cl2 C96 1.82(2) . ?
Cl1 C96 1.365(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N3 N4 112.2(4) . . ?
C20 N3 C24 128.9(5) . . ?
N4 N3 C24 118.9(4) . . ?
C21 N1 N2 112.8(4) . . ?
C21 N1 C14 127.2(5) . . ?
N2 N1 C14 120.1(4) . . ?
C56 C4 C70 116.3(5) . . ?
C56 C4 C16 119.2(5) . . ?
C70 C4 C16 124.4(5) . . ?
C67 C5 C34 121.6(6) . . ?
C67 C5 Br1 118.9(5) . . ?
C34 C5 Br1 119.5(5) . . ?
C37 C7 C27 127.2(5) . . ?
C53 C8 C10 129.4(5) . . ?
C64 C9 C93 122.0(7) . . ?
C64 C9 Br2 118.7(6) . . ?
C93 C9 Br2 119.2(6) . . ?
C74 C10 C57 116.7(6) . . ?
C74 C10 C8 119.6(6) . . ?
C57 C10 C8 123.7(5) . . ?
C30 N4 N3 108.7(4) . . ?
C63 C14 C77 121.3(5) . . ?
C63 C14 N1 119.9(5) . . ?
C77 C14 N1 118.8(5) . . ?
C39 C16 C4 119.3(5) . . ?
C39 C16 C37 121.7(5) . . ?
C4 C16 C37 118.9(4) . . ?
C19 C17 C32 119.4(5) . . ?
C19 C17 C53 121.6(5) . . ?
C32 C17 C53 119.0(5) . . ?
C20 C18 C30 100.0(4) . . ?
C20 C18 C94 107.4(4) . . ?
C30 C18 C94 112.5(4) . . ?
C20 C18 C37 107.4(4) . . ?
C30 C18 C37 112.3(4) . . ?
C94 C18 C37 115.8(4) . . ?
C17 C19 O1 125.4(5) . . ?
C17 C19 C52 121.2(5) . . ?
O1 C19 C52 113.3(5) . . ?
O4 C20 N3 126.6(5) . . ?
O4 C20 C18 126.7(5) . . ?
N3 C20 C18 106.7(4) . . ?
O2 C21 N1 127.8(5) . . ?
O2 C21 C25 125.5(5) . . ?
N1 C21 C25 106.7(5) . . ?
C40 C22 C38 119.7(6) . . ?
C66 C23 C59 117.8(5) . . ?
C66 C23 C33 120.8(5) . . ?
C59 C23 C33 121.4(5) . . ?
C55 C24 N3 120.0(5) . . ?
C55 C24 C50 120.6(5) . . ?
N3 C24 C50 119.4(5) . . ?
C33 C25 C53 111.4(4) . . ?
C33 C25 C21 99.3(4) . . ?
C53 C25 C21 109.1(4) . . ?
C33 C25 C44 113.7(4) . . ?
C53 C25 C44 115.7(4) . . ?
C21 C25 C44 106.0(4) . . ?
C33 N2 N1 107.8(4) . . ?
C73 C27 C46 119.1(6) . . ?
C73 C27 C7 120.0(5) . . ?
C46 C27 C7 120.8(5) . . ?
C32 C28 C54 118.4(5) . . ?
C32 C28 C35 119.1(6) . . ?
C54 C28 C35 122.5(6) . . ?
C47 C29 C32 120.7(6) . . ?
N4 C30 C36 121.9(5) . . ?
N4 C30 C18 112.4(5) . . ?
C36 C30 C18 125.7(5) . . ?
C81 C31 C36 120.2(6) . . ?
C29 C32 C28 117.0(5) . . ?
C29 C32 C17 123.7(5) . . ?
C28 C32 C17 119.3(5) . . ?
N2 C33 C23 120.2(5) . . ?
N2 C33 C25 113.1(5) . . ?
C23 C33 C25 126.7(5) . . ?
C5 C34 C48 118.5(6) . . ?
C51 C35 C28 123.0(6) . . ?
C45 C36 C31 118.8(5) . . ?
C45 C36 C30 119.8(5) . . ?
C31 C36 C30 121.4(5) . . ?
C7 C37 C16 123.5(5) . . ?
C7 C37 C18 117.2(5) . . ?
C16 C37 C18 119.2(5) . . ?
C70 C38 C22 120.7(6) . . ?
O3 C39 C16 124.4(5) . . ?
O3 C39 C83 114.9(5) . . ?
C16 C39 C83 120.7(5) . . ?
C22 C40 C56 121.2(5) . . ?
C83 C41 C56 122.6(5) . . ?
C63 C42 C58 120.3(6) . . ?
C84 C43 C73 119.1(6) . . ?
C92 C44 C25 114.2(4) . . ?
C36 C45 C91 120.3(6) . . ?
C75 C46 C27 119.5(6) . . ?
C29 C47 C51 122.6(6) . . ?
C92 C48 C34 122.5(6) . . ?
C60 C50 C24 118.1(6) . . ?
C35 C51 C47 117.6(6) . . ?
C54 C52 C19 120.3(5) . . ?
C8 C53 C17 122.7(5) . . ?
C8 C53 C25 118.0(5) . . ?
C17 C53 C25 119.2(5) . . ?
C52 C54 C28 121.3(5) . . ?
C24 C55 C80 119.7(7) . . ?
C41 C56 C40 122.1(5) . . ?
C41 C56 C4 117.9(5) . . ?
C40 C56 C4 120.0(5) . . ?
C61 C57 C10 121.1(6) . . ?
C95 C58 C42 119.3(6) . . ?
C23 C59 C62 121.0(6) . . ?
C76 C60 C50 121.4(7) . . ?
C57 C61 C65 121.5(7) . . ?
C87 C62 C59 119.2(6) . . ?
C14 C63 C42 118.8(6) . . ?
C9 C64 C71 118.6(7) . . ?
C82 C65 C61 119.8(7) . . ?
C23 C66 C78 121.2(6) . . ?
C5 C67 C72 119.0(6) . . ?
C71 C68 C88 118.5(6) . . ?
C71 C68 C94 121.0(5) . . ?
C88 C68 C94 120.5(5) . . ?
C38 C70 C4 122.0(5) . . ?
C64 C71 C68 120.8(7) . . ?
C92 C72 C67 121.0(6) . . ?
C27 C73 C43 121.5(6) . . ?
C10 C74 C82 121.2(7) . . ?
C46 C75 C84 120.8(7) . . ?
C80 C76 C60 119.4(7) . . ?
C14 C77 C95 120.1(6) . . ?
C87 C78 C66 120.0(6) . . ?
C76 C80 C55 120.8(7) . . ?
C85 C81 C31 119.5(6) . . ?
C65 C82 C74 119.7(7) . . ?
C41 C83 C39 120.1(5) . . ?
C43 C84 C75 120.1(6) . . ?
C91 C85 C81 120.9(6) . . ?
C78 C87 C62 120.7(6) . . ?
C93 C88 C68 121.5(6) . . ?
C48 C92 C72 117.4(6) . . ?
C48 C92 C44 122.1(5) . . ?
C72 C92 C44 120.5(5) . . ?
C68 C94 C18 113.2(4) . . ?
C85 C91 C45 120.2(6) . . ?
C88 C93 C9 118.4(7) . . ?
C58 C95 C77 120.2(6) . . ?
Cl1 C96 Cl2 124.3(13) . . ?

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.055

